USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 132 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 SER OG : rot 180:sc= -0.0268 USER MOD Set 1.2: A 8 LYS NZ :NH3+ 165:sc= -0.0529 (180deg=-0.203) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= -0.0465 (180deg=-0.246) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.540 1.894 1.984 1.00 25.00 N ATOM 30 CA LEU A 3 5.629 1.684 3.428 1.00 25.00 C ATOM 31 C LEU A 3 6.127 0.280 3.708 1.00 25.00 C ATOM 32 O LEU A 3 6.888 0.071 4.625 1.00 25.00 O ATOM 33 CB LEU A 3 4.258 1.878 4.099 1.00 25.00 C ATOM 34 CG LEU A 3 4.196 1.689 5.638 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.142 2.647 6.372 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.763 1.921 6.109 1.00 25.00 C ATOM 0 HA LEU A 3 6.325 2.417 3.837 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.906 2.883 3.866 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.556 1.180 3.643 1.00 25.00 H new ATOM 0 HG LEU A 3 4.515 0.673 5.869 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.067 2.481 7.447 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.167 2.466 6.048 1.00 25.00 H new ATOM 0 HD13 LEU A 3 4.866 3.677 6.144 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.710 1.790 7.190 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.454 2.934 5.850 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.100 1.205 5.624 1.00 25.00 H new ATOM 48 N SER A 4 5.693 -0.675 2.901 1.00 25.00 N ATOM 49 CA SER A 4 6.012 -2.087 3.118 1.00 25.00 C ATOM 50 C SER A 4 7.518 -2.369 3.132 1.00 25.00 C ATOM 51 O SER A 4 7.981 -3.235 3.879 1.00 25.00 O ATOM 52 CB SER A 4 5.336 -2.923 2.027 1.00 25.00 C ATOM 53 OG SER A 4 5.390 -4.313 2.297 1.00 25.00 O ATOM 0 H SER A 4 5.113 -0.500 2.080 1.00 25.00 H new ATOM 0 HA SER A 4 5.637 -2.359 4.105 1.00 25.00 H new ATOM 0 HB2 SER A 4 4.295 -2.615 1.931 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.818 -2.723 1.070 1.00 25.00 H new ATOM 0 HG SER A 4 4.945 -4.804 1.575 1.00 25.00 H new ATOM 59 N SER A 5 8.287 -1.635 2.339 1.00 25.00 N ATOM 60 CA SER A 5 9.738 -1.829 2.312 1.00 25.00 C ATOM 61 C SER A 5 10.385 -1.340 3.609 1.00 25.00 C ATOM 62 O SER A 5 11.135 -2.079 4.255 1.00 25.00 O ATOM 63 CB SER A 5 10.335 -1.077 1.125 1.00 25.00 C ATOM 64 OG SER A 5 9.725 -1.508 -0.079 1.00 25.00 O ATOM 0 H SER A 5 7.941 -0.908 1.712 1.00 25.00 H new ATOM 0 HA SER A 5 9.938 -2.896 2.212 1.00 25.00 H new ATOM 0 HB2 SER A 5 10.189 -0.004 1.253 1.00 25.00 H new ATOM 0 HB3 SER A 5 11.410 -1.249 1.079 1.00 25.00 H new ATOM 0 HG SER A 5 10.112 -1.020 -0.835 1.00 25.00 H new ATOM 70 N LEU A 6 10.041 -0.126 4.019 1.00 25.00 N ATOM 71 CA LEU A 6 10.560 0.455 5.256 1.00 25.00 C ATOM 72 C LEU A 6 10.089 -0.373 6.444 1.00 25.00 C ATOM 73 O LEU A 6 10.824 -0.616 7.399 1.00 25.00 O ATOM 74 CB LEU A 6 10.042 1.893 5.387 1.00 25.00 C ATOM 75 CG LEU A 6 10.432 2.636 6.672 1.00 25.00 C ATOM 76 CD1 LEU A 6 11.945 2.802 6.808 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.754 4.007 6.689 1.00 25.00 C ATOM 0 H LEU A 6 9.399 0.482 3.510 1.00 25.00 H new ATOM 0 HA LEU A 6 11.650 0.459 5.235 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.405 2.468 4.535 1.00 25.00 H new ATOM 0 HB3 LEU A 6 8.954 1.874 5.318 1.00 25.00 H new ATOM 0 HG LEU A 6 10.096 2.038 7.519 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.171 3.333 7.732 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.418 1.820 6.829 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.326 3.371 5.960 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.029 4.538 7.601 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.077 4.583 5.822 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.672 3.878 6.656 1.00 25.00 H new ATOM 89 N TRP A 7 8.855 -0.835 6.356 1.00 25.00 N ATOM 90 CA TRP A 7 8.250 -1.645 7.396 1.00 25.00 C ATOM 91 C TRP A 7 9.059 -2.912 7.638 1.00 25.00 C ATOM 92 O TRP A 7 9.319 -3.288 8.772 1.00 25.00 O ATOM 93 CB TRP A 7 6.821 -2.004 6.987 1.00 25.00 C ATOM 94 CG TRP A 7 6.027 -2.565 8.079 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.125 -1.915 8.836 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.044 -3.914 8.569 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.574 -2.729 9.774 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.127 -3.977 9.654 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.747 -5.080 8.205 1.00 25.00 C ATOM 100 CZ2 TRP A 7 4.910 -5.163 10.385 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.534 -6.263 8.931 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.625 -6.294 10.015 1.00 25.00 C ATOM 0 H TRP A 7 8.243 -0.658 5.559 1.00 25.00 H new ATOM 0 HA TRP A 7 8.234 -1.073 8.324 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.324 -1.111 6.608 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.855 -2.721 6.167 1.00 25.00 H new ATOM 0 HD1 TRP A 7 4.870 -0.873 8.713 1.00 25.00 H new ATOM 0 HE1 TRP A 7 3.866 -2.456 10.455 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.441 -5.064 7.378 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.210 -5.191 11.207 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 7.070 -7.160 8.659 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.485 -7.213 10.564 1.00 25.00 H new ATOM 113 N LYS A 8 9.473 -3.588 6.576 1.00 25.00 N ATOM 114 CA LYS A 8 10.243 -4.822 6.745 1.00 25.00 C ATOM 115 C LYS A 8 11.661 -4.539 7.228 1.00 25.00 C ATOM 116 O LYS A 8 12.245 -5.364 7.928 1.00 25.00 O ATOM 117 CB LYS A 8 10.259 -5.632 5.457 1.00 25.00 C ATOM 118 CG LYS A 8 8.906 -6.266 5.163 1.00 25.00 C ATOM 119 CD LYS A 8 8.964 -7.102 3.892 1.00 25.00 C ATOM 120 CE LYS A 8 7.619 -7.754 3.595 1.00 25.00 C ATOM 121 NZ LYS A 8 6.561 -6.723 3.341 1.00 25.00 N ATOM 0 H LYS A 8 9.297 -3.316 5.609 1.00 25.00 H new ATOM 0 HA LYS A 8 9.748 -5.414 7.515 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.545 -4.986 4.627 1.00 25.00 H new ATOM 0 HB3 LYS A 8 11.017 -6.412 5.529 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.603 -6.893 6.002 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.150 -5.488 5.057 1.00 25.00 H new ATOM 0 HD2 LYS A 8 9.258 -6.472 3.053 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.729 -7.872 3.995 1.00 25.00 H new ATOM 0 HE2 LYS A 8 7.712 -8.405 2.726 1.00 25.00 H new ATOM 0 HE3 LYS A 8 7.323 -8.383 4.435 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 5.735 -7.175 2.899 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 6.277 -6.288 4.242 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 6.936 -5.990 2.706 1.00 25.00 H new ATOM 135 N LYS A 9 12.198 -3.367 6.912 1.00 25.00 N ATOM 136 CA LYS A 9 13.510 -2.967 7.432 1.00 25.00 C ATOM 137 C LYS A 9 13.421 -2.846 8.953 1.00 25.00 C ATOM 138 O LYS A 9 14.208 -3.460 9.677 1.00 25.00 O ATOM 139 CB LYS A 9 13.952 -1.629 6.814 1.00 25.00 C ATOM 140 CG LYS A 9 15.347 -1.148 7.265 1.00 25.00 C ATOM 141 CD LYS A 9 16.470 -1.479 6.264 1.00 25.00 C ATOM 142 CE LYS A 9 16.372 -0.662 4.958 1.00 25.00 C ATOM 143 NZ LYS A 9 16.384 0.815 5.206 1.00 25.00 N ATOM 0 H LYS A 9 11.754 -2.679 6.304 1.00 25.00 H new ATOM 0 HA LYS A 9 14.251 -3.720 7.166 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.948 -1.725 5.728 1.00 25.00 H new ATOM 0 HB3 LYS A 9 13.218 -0.865 7.069 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.317 -0.070 7.420 1.00 25.00 H new ATOM 0 HG3 LYS A 9 15.585 -1.602 8.227 1.00 25.00 H new ATOM 0 HD2 LYS A 9 17.435 -1.290 6.733 1.00 25.00 H new ATOM 0 HD3 LYS A 9 16.435 -2.542 6.025 1.00 25.00 H new ATOM 0 HE2 LYS A 9 17.204 -0.925 4.305 1.00 25.00 H new ATOM 0 HE3 LYS A 9 15.456 -0.932 4.432 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 16.555 1.316 4.311 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 15.466 1.109 5.597 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 17.139 1.047 5.882 1.00 25.00 H new ATOM 157 N LEU A 10 12.441 -2.093 9.436 1.00 25.00 N ATOM 158 CA LEU A 10 12.265 -1.898 10.879 1.00 25.00 C ATOM 159 C LEU A 10 11.756 -3.159 11.585 1.00 25.00 C ATOM 160 O LEU A 10 11.950 -3.313 12.785 1.00 25.00 O ATOM 161 CB LEU A 10 11.386 -0.669 11.179 1.00 25.00 C ATOM 162 CG LEU A 10 9.928 -0.611 10.691 1.00 25.00 C ATOM 163 CD1 LEU A 10 8.961 -1.324 11.627 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.505 0.849 10.547 1.00 25.00 C ATOM 0 H LEU A 10 11.756 -1.607 8.857 1.00 25.00 H new ATOM 0 HA LEU A 10 13.253 -1.698 11.293 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.368 -0.544 12.262 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.898 0.200 10.766 1.00 25.00 H new ATOM 0 HG LEU A 10 9.887 -1.127 9.732 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.949 -1.249 11.230 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.242 -2.374 11.709 1.00 25.00 H new ATOM 0 HD13 LEU A 10 9.000 -0.860 12.612 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.472 0.896 10.201 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.588 1.349 11.512 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.153 1.346 9.825 1.00 25.00 H new ATOM 176 N LYS A 11 11.150 -4.085 10.844 1.00 25.00 N ATOM 177 CA LYS A 11 10.697 -5.365 11.418 1.00 25.00 C ATOM 178 C LYS A 11 11.833 -6.113 12.109 1.00 25.00 C ATOM 179 O LYS A 11 11.596 -6.916 12.992 1.00 25.00 O ATOM 180 CB LYS A 11 10.069 -6.283 10.364 1.00 25.00 C ATOM 181 CG LYS A 11 9.178 -7.373 10.987 1.00 25.00 C ATOM 182 CD LYS A 11 9.172 -8.663 10.184 1.00 25.00 C ATOM 183 CE LYS A 11 8.308 -9.706 10.900 1.00 25.00 C ATOM 184 NZ LYS A 11 8.347 -11.053 10.230 1.00 25.00 N ATOM 0 H LYS A 11 10.959 -3.980 9.848 1.00 25.00 H new ATOM 0 HA LYS A 11 9.938 -5.104 12.156 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.476 -5.684 9.673 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.859 -6.754 9.780 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.524 -7.583 11.999 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.158 -6.998 11.070 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.783 -8.479 9.182 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.189 -9.036 10.067 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.648 -9.808 11.931 1.00 25.00 H new ATOM 0 HE3 LYS A 11 7.277 -9.354 10.938 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.746 -11.720 10.755 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.997 -10.966 9.255 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 9.325 -11.406 10.217 1.00 25.00 H new ATOM 198 N LYS A 12 13.071 -5.863 11.715 1.00 25.00 N ATOM 199 CA LYS A 12 14.206 -6.502 12.384 1.00 25.00 C ATOM 200 C LYS A 12 14.225 -6.182 13.881 1.00 25.00 C ATOM 201 O LYS A 12 14.594 -7.027 14.678 1.00 25.00 O ATOM 202 CB LYS A 12 15.521 -6.080 11.732 1.00 25.00 C ATOM 203 CG LYS A 12 15.662 -6.583 10.301 1.00 25.00 C ATOM 204 CD LYS A 12 17.027 -6.236 9.734 1.00 25.00 C ATOM 205 CE LYS A 12 17.152 -6.730 8.298 1.00 25.00 C ATOM 206 NZ LYS A 12 18.531 -6.483 7.754 1.00 25.00 N ATOM 0 H LYS A 12 13.319 -5.235 10.950 1.00 25.00 H new ATOM 0 HA LYS A 12 14.091 -7.580 12.274 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.591 -4.992 11.738 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.353 -6.456 12.327 1.00 25.00 H new ATOM 0 HG2 LYS A 12 15.518 -7.663 10.276 1.00 25.00 H new ATOM 0 HG3 LYS A 12 14.883 -6.143 9.679 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.177 -5.157 9.768 1.00 25.00 H new ATOM 0 HD3 LYS A 12 17.807 -6.686 10.348 1.00 25.00 H new ATOM 0 HE2 LYS A 12 16.928 -7.796 8.257 1.00 25.00 H new ATOM 0 HE3 LYS A 12 16.416 -6.225 7.672 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 18.585 -6.830 6.775 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 18.734 -5.463 7.772 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 19.230 -6.985 8.338 1.00 25.00 H new ATOM 220 N ILE A 13 13.804 -4.978 14.240 1.00 25.00 N ATOM 221 CA ILE A 13 13.726 -4.553 15.638 1.00 25.00 C ATOM 222 C ILE A 13 12.520 -5.226 16.313 1.00 25.00 C ATOM 223 O ILE A 13 12.577 -5.608 17.465 1.00 25.00 O ATOM 224 CB ILE A 13 13.568 -2.995 15.735 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.716 -2.293 14.970 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.552 -2.533 17.215 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.505 -0.783 14.756 1.00 25.00 C ATOM 0 H ILE A 13 13.506 -4.265 13.574 1.00 25.00 H new ATOM 0 HA ILE A 13 14.647 -4.846 16.141 1.00 25.00 H new ATOM 0 HB ILE A 13 12.617 -2.719 15.280 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.647 -2.444 15.517 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.836 -2.772 13.998 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.442 -1.449 17.257 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.717 -3.003 17.734 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.487 -2.821 17.696 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.355 -0.370 14.213 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.593 -0.621 14.181 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.417 -0.287 15.723 1.00 25.00 H new ATOM 239 N ILE A 14 11.440 -5.389 15.560 1.00 25.00 N ATOM 240 CA ILE A 14 10.209 -6.036 16.057 1.00 25.00 C ATOM 241 C ILE A 14 10.490 -7.514 16.354 1.00 25.00 C ATOM 242 O ILE A 14 9.897 -8.121 17.236 1.00 25.00 O ATOM 243 CB ILE A 14 9.058 -5.912 14.988 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.764 -4.419 14.728 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.764 -6.647 15.444 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.648 -4.141 13.693 1.00 25.00 C ATOM 0 H ILE A 14 11.381 -5.081 14.589 1.00 25.00 H new ATOM 0 HA ILE A 14 9.890 -5.538 16.972 1.00 25.00 H new ATOM 0 HB ILE A 14 9.392 -6.389 14.067 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.488 -3.949 15.672 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.681 -3.938 14.389 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.995 -6.538 14.679 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.980 -7.705 15.593 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.410 -6.214 16.379 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.516 -3.065 13.580 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.926 -4.575 12.733 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.714 -4.587 14.036 1.00 25.00 H new ATOM 258 N ALA A 15 11.413 -8.076 15.590 1.00 25.00 N ATOM 259 CA ALA A 15 11.825 -9.470 15.735 1.00 25.00 C ATOM 260 C ALA A 15 12.867 -9.655 16.856 1.00 25.00 C ATOM 261 O ALA A 15 13.407 -10.755 17.029 1.00 25.00 O ATOM 262 CB ALA A 15 12.392 -9.972 14.395 1.00 25.00 C ATOM 0 H ALA A 15 11.902 -7.578 14.846 1.00 25.00 H new ATOM 0 HA ALA A 15 10.948 -10.054 16.014 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.701 -11.012 14.498 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.625 -9.896 13.624 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.252 -9.364 14.113 1.00 25.00 H new